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NCID-ZINC01592611

 MMsINC code: MMs02247084
Type: Neutral
Formula: C7H7N5O2
SMILES:   O=C1NC(=Nc2ncc(nc12)CO)N
InChI:   InChI=1/C7H7N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h1,13H,2H2,(H3,8,9,11,12,14)

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Potential Energy
Epot(MMFF94)=29.6988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.166 g/mol  logS: -0.0105  SlogP: -1.0751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00834205  Sterimol/B1: 2.28576  Sterimol/B2: 2.37366  Sterimol/B3: 2.37544
  Sterimol/B4: 5.75875  Sterimol/L: 12.6912 
 
 Surface and Volume Properties
  Accessible surface: 358.122  Positive charged surface: 259.634  Negative charged surface: 98.4874  Volume: 159.25
  Hydrophobic surface: 88.6529  Hydrophilic surface: 269.4691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.